N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 822601
• 分子式: C18H21F3N4O2S
• 平均质量: 414.4451496
• 单一同位素质量: 414.13373159
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCC1OCCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCC1CCCO1
• InChI: InChI=1S/C18H21F3N4O2S/c1-25-15(23-24-17(25)28-11-12-5-4-10-27-12)8-9-22-16(26)13-6-2-3-7-14(13)18(19,20)21/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,22,26)
• InChIKey: IGNUYURKPNPWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• 别名: N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.168832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5761323
• LogD (pH = 7.4): 2.5761874
• Log P: 2.576188
• 摩尔折射率: 103.4036 cm^3
• 极化性: 37.562855 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -6.45
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7